A theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations

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dc.contributor.authorKocakaya, Safak Oezhan
dc.contributor.authorPirinccioglu, Necmettin
dc.date.accessioned2024-04-24T17:21:03Z
dc.date.available2024-04-24T17:21:03Z
dc.date.issued2010
dc.departmentDicle Üniversitesien_US
dc.description.abstractThe activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes were calculated using the density functional theory (DFT) and second-order Moller-Plesset (MP2) methods with the 6-31+g(d) basis set. The polarisable continuum model (PCM) was used to model the solvent effect. An explicit water molecule was also introduced to form a hydrogen bond with the nitroso group and its effect on the barrier was studied by DFT. The barriers were well-correlated with Hammett sigma(+) rather than sigma values, meaning a strong resonance effect on the transition state. The MP2 method produces better and comparable results with the few available experimental values.en_US
dc.description.sponsorshipDicle University Research Council [DUAPK-02-FF-20, DUBAP-05-FF-30]en_US
dc.description.sponsorshipThis project was supported by Dicle University Research Council (DUAPK-02-FF-20 and DUBAP-05-FF-30).en_US
dc.identifier.doi10.3906/kim-0909-272
dc.identifier.endpage410en_US
dc.identifier.issn1300-0527
dc.identifier.issue3en_US
dc.identifier.startpage399en_US
dc.identifier.trdizinid103282
dc.identifier.urihttps://doi.org/10.3906/kim-0909-272
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/103282
dc.identifier.urihttps://hdl.handle.net/11468/19352
dc.identifier.volume34en_US
dc.identifier.wosWOS:000279893600009
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakTR-Dizin
dc.language.isoenen_US
dc.publisherTubitak Scientific & Technological Research Council Turkeyen_US
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectPara-Substituted Nitrosobenzenesen_US
dc.subjectC-N Bond Rotationen_US
dc.subjectPolar Substituent Effecten_US
dc.subjectMolecular Modelling Dften_US
dc.subjectMp2en_US
dc.subjectPcmen_US
dc.titleA theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculationsen_US
dc.titleA theoretical study of the effects of polar substitution on the activation barriers for internal rotation around the C-N bond in p-substituted nitrosobenzenes: comparison of DFT and MP2 calculations
dc.typeArticleen_US

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